moluccensin K
PubChem CID: 46211776
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | moluccensin K, CHEMBL1094919 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-(2-methylpropanoyloxy)-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] (2S)-2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C36H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHQLZZOMKLKLID-VYSKABQCSA-N |
| Fcsp3 | 0.6944444444444444 |
| Rotatable Bond Count | 11.0 |
| Compound Name | moluccensin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.304 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 654.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.80369200425532 |
| Inchi | InChI=1S/C36H46O11/c1-9-19(4)30(41)47-36-27(39)26-21(10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20)34(7)23(15-24(37)43-8)33(6,17-35(34,36)42)31(36)46-29(40)18(2)3/h11,13,16,18-19,21,23,28,31,42H,9-10,12,14-15,17H2,1-8H3/t19-,21-,23-,28-,31-,32+,33-,34+,35+,36+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@]12[C@H]([C@]3(C[C@]1([C@@]([C@H]3CC(=O)OC)([C@H]4CC[C@]5([C@@H](OC(=O)CC5=C4C2=O)C6=COC=C6)C)C)O)C)OC(=O)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients